1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)

C139H201BrN36O25 — CID 159233860

IUPAC1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)
SMILESC.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CNCNCc2cccc(C(C)=O)n2)n1.CC(C)(C)OC(=O)c1cccc(CBr)n1.CN(Cc1cccc(C(=O)O)n1)CN(C)Cc1cccc(C(=O)O)n1.COC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C=O)n1.Cc1cccc(C(=O)OC(C)(C)C)n1.NCN.NCN.NCN.O=C(O)c1cccc(CNCNCc2cccc(C(=O)O)n2)n1.[1H]NCCNC.[1H]NCCNC.[1H]NCCNC
InChIInChI=1S/2C19H24N4O2.C17H20N4O4.C17H20N4O2.C15H16N4O4.C11H14BrNO2.C11H15NO2.C9H9NO4.C8H7NO3.3C3H10N2.3CH6N2.CH4/c2*1-14(24)18-9-5-7-16(20-18)11-22(3)13-23(4)12-17-8-6-10-19(21-17)15(2)25;1-20(9-12-5-3-7-14(18-12)16(22)23)11-21(2)10-13-6-4-8-15(19-13)17(24)25;1-12(22)16-7-3-5-14(20-16)9-18-11-19-10-15-6-4-8-17(21-15)13(2)23;20-14(21)12-5-1-3-10(18-12)7-16-9-17-8-11-4-2-6-13(19-11)15(22)23;1-11(2,3)15-10(14)9-6-4-5-8(7-12)13-9;1-8-6-5-7-9(12-8)10(13)14-11(2,3)4;1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;3*1-5-3-2-4;3*2-1-3;/h2*5-10H,11-13H2,1-4H3;3-8H,9-11H2,1-2H3,(H,22,23)(H,24,25);3-8,18-19H,9-11H2,1-2H3;1-6,16-17H,7-9H2,(H,20,21)(H,22,23);4-6H,7H2,1-3H3;5-7H,1-4H3;3-5H,1-2H3;2-5H,1H3;3*5H,2-4H2,1H3;3*1-3H2;1H4/i/hH3
InChIKeyKTFPHTXUCZDHQI-FQGLWACNSA-N
MW2856.27 g/mol
LogP9.96
Rot. Bonds56

About 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)

1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) (PubChem CID 159233860) has the molecular formula C139H201BrN36O25 and a molecular weight of 2856.27 g/mol. Its IUPAC name is 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine).

Molecular Properties

Compound Name1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)
PubChem CID159233860
Molecular FormulaC139H201BrN36O25
Molecular Weight2856.27 g/mol
Exact Mass2853.47
IUPAC Name1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)
SMILESC.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CNCNCc2cccc(C(C)=O)n2)n1.CC(C)(C)OC(=O)c1cccc(CBr)n1.CN(Cc1cccc(C(=O)O)n1)CN(C)Cc1cccc(C(=O)O)n1.COC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C=O)n1.Cc1cccc(C(=O)OC(C)(C)C)n1.NCN.NCN.NCN.O=C(O)c1cccc(CNCNCc2cccc(C(=O)O)n2)n1.[1H]NCCNC.[1H]NCCNC.[1H]NCCNC
InChIInChI=1S/2C19H24N4O2.C17H20N4O4.C17H20N4O2.C15H16N4O4.C11H14BrNO2.C11H15NO2.C9H9NO4.C8H7NO3.3C3H10N2.3CH6N2.CH4/c2*1-14(24)18-9-5-7-16(20-18)11-22(3)13-23(4)12-17-8-6-10-19(21-17)15(2)25;1-20(9-12-5-3-7-14(18-12)16(22)23)11-21(2)10-13-6-4-8-15(19-13)17(24)25;1-12(22)16-7-3-5-14(20-16)9-18-11-19-10-15-6-4-8-17(21-15)13(2)23;20-14(21)12-5-1-3-10(18-12)7-16-9-17-8-11-4-2-6-13(19-11)15(22)23;1-11(2,3)15-10(14)9-6-4-5-8(7-12)13-9;1-8-6-5-7-9(12-8)10(13)14-11(2,3)4;1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;3*1-5-3-2-4;3*2-1-3;/h2*5-10H,11-13H2,1-4H3;3-8H,9-11H2,1-2H3,(H,22,23)(H,24,25);3-8,18-19H,9-11H2,1-2H3;1-6,16-17H,7-9H2,(H,20,21)(H,22,23);4-6H,7H2,1-3H3;5-7H,1-4H3;3-5H,1-2H3;2-5H,1H3;3*5H,2-4H2,1H3;3*1-3H2;1H4/i/hH3
InChIKeyKTFPHTXUCZDHQI-FQGLWACNSA-N
XLogP9.96
TPSA918.48 Ų
H-Bond Donors20
H-Bond Acceptors57
Rotatable Bonds56
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002856.27
LogP ≤ 59.96
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)?
The IUPAC name of 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) (CID 159233860) is 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine).
What is the SMILES notation for 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)?
The canonical SMILES for 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) is C.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CN(C)CN(C)Cc2cccc(C(C)=O)n2)n1.CC(=O)c1cccc(CNCNCc2cccc(C(C)=O)n2)n1.CC(C)(C)OC(=O)c1cccc(CBr)n1.CN(Cc1cccc(C(=O)O)n1)CN(C)Cc1cccc(C(=O)O)n1.COC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C=O)n1.Cc1cccc(C(=O)OC(C)(C)C)n1.NCN.NCN.NCN.O=C(O)c1cccc(CNCNCc2cccc(C(=O)O)n2)n1.[1H]NCCNC.[1H]NCCNC.[1H]NCCNC.
What is the InChIKey of 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)?
The InChIKey is KTFPHTXUCZDHQI-FQGLWACNSA-N. The full InChI is InChI=1S/2C19H24N4O2.C17H20N4O4.C17H20N4O2.C15H16N4O4.C11H14BrNO2.C11H15NO2.C9H9NO4.C8H7NO3.3C3H10N2.3CH6N2.CH4/c2*1-14(24)18-9-5-7-16(20-18)11-22(3)13-23(4)12-17-8-6-10-19(21-17)15(2)25;1-20(9-12-5-3-7-14(18-12)16(22)23)11-21(2)10-13-6-4-8-15(19-13)17(24)25;1-12(22)16-7-3-5-14(20-16)9-18-11-19-10-15-6-4-8-17(21-15)13(2)23;20-14(21)12-5-1-3-10(18-12)7-16-9-17-8-11-4-2-6-13(19-11)15(22)23;1-11(2,3)15-10(14)9-6-4-5-8(7-12)13-9;1-8-6-5-7-9(12-8)10(13)14-11(2,3)4;1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;3*1-5-3-2-4;3*2-1-3;/h2*5-10H,11-13H2,1-4H3;3-8H,9-11H2,1-2H3,(H,22,23)(H,24,25);3-8,18-19H,9-11H2,1-2H3;1-6,16-17H,7-9H2,(H,20,21)(H,22,23);4-6H,7H2,1-3H3;5-7H,1-4H3;3-5H,1-2H3;2-5H,1H3;3*5H,2-4H2,1H3;3*1-3H2;1H4/i/hH3.
What are the key properties of 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine)?
1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) has a molecular weight of 2856.27 g/mol, XLogP of 9.96, 56 rotatable bonds, 20 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[(6-acetyl-2-pyridinyl)methylamino]methylamino]methyl]-2-pyridinyl]ethanone;bis(1-[6-[[[(6-acetyl-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]-2-pyridinyl]ethanone);tert-butyl 6-(bromomethyl)pyridine-2-carboxylate;tert-butyl 6-methylpyridine-2-carboxylate;6-[[[(6-carboxy-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylic acid;6-[[[(6-carboxy-2-pyridinyl)methyl-methylamino]methyl-methylamino]methyl]pyridine-2-carboxylic acid;dimethyl pyridine-2,6-dicarboxylate;methane;tris(methanediamine);methyl 6-formylpyridine-2-carboxylate;tris(N'-methyl-N-protioethane-1,2-diamine) is sourced from PubChem (CID 159233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).